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{
"id": "jvasp-11401",
"created_at": "2022-09-04T14:37:34.007959Z",
"updated_at": "2022-09-04T14:37:34.007991Z",
"structure_string": "Sr6 Al2 O8 F2\n1.0\n6.019544 0.000000 -3.129536\n-1.627033 5.795487 -3.129536\n0.016664 0.021987 7.386002\nSr Al O F\n6 2 8 2\ndirect\n0.250000 0.250000 0.500000 Sr\n0.167821 0.667821 -0.000000 Sr\n0.332179 0.167821 -0.000000 Sr\n0.667821 0.832179 -0.000001 Sr\n0.832179 0.332179 -0.000001 Sr\n0.750000 0.750001 0.499999 Sr\n0.250000 0.750001 0.500000 Al\n0.749999 0.250000 0.499999 Al\n0.504876 0.004876 0.296151 O\n0.004876 0.791276 0.296152 O\n0.291276 0.504876 0.296151 O\n0.995123 0.208725 0.703847 O\n0.708724 0.495124 0.703847 O\n0.495124 0.995125 0.703848 O\n0.208724 0.708725 0.703848 O\n0.791275 0.291276 0.296151 O\n0.500000 0.500000 -0.000000 F\n0.000000 0.000000 0.000000 F\n",
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"formula_full": "Sr6 Al2 O8 F2",
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{
"id": "jvasp-112642",
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"updated_at": "2022-09-04T14:38:42.670971Z",
"structure_string": "Sr4 Al6 Mo1 O16\n1.0\n7.740985 0.003553 -2.817165\n-3.794571 6.747154 -2.817165\n-0.002077 -0.003553 8.237673\nSr Al Mo O\n4 6 1 16\ndirect\n0.491622 0.991622 0.983244 Sr\n0.008377 0.991622 0.499999 Sr\n0.008377 0.508377 0.016754 Sr\n0.491622 0.508377 0.499999 Sr\n0.747593 0.495715 0.251876 Al\n0.250000 0.750000 0.499999 Al\n0.504284 0.756161 0.251876 Al\n0.749999 0.250000 0.499999 Al\n0.504284 0.252406 0.748122 Al\n0.243838 0.495716 0.748122 Al\n0.000000 0.000000 0.000000 Mo\n0.338003 0.661996 -0.000001 O\n0.045364 0.891842 0.153519 O\n0.108157 0.954636 0.846479 O\n0.338003 0.338004 0.676006 O\n0.668064 0.333301 0.334762 O\n0.348790 0.695007 0.346215 O\n0.997424 0.651209 0.346214 O\n0.661996 0.338003 -0.000001 O\n0.661996 0.661996 0.323991 O\n0.998538 0.333301 0.665235 O\n0.348790 0.002575 0.653783 O\n0.108157 0.261677 0.153520 O\n0.304992 0.651209 0.653783 O\n0.666698 0.001461 0.334762 O\n0.666698 0.331935 0.665236 O\n0.738322 0.891842 0.846478 O\n",
"nsites": 27,
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"elements": [
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],
"chemical_system": "Al-Mo-O-Sr",
"density": 3.3360788275284077,
"density_atomic": 0.06276053582259966,
"volume": 430.20665209613264,
"volume_molar": 9.595425980782444,
"formula_full": "Sr4 Al6 Mo1 O16",
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"formula_anonymous": "AB4C6D16",
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"spacegroup": 119
},
{
"id": "jvasp-37520",
"created_at": "2022-09-04T14:37:47.015944Z",
"updated_at": "2022-09-04T14:37:47.015963Z",
"structure_string": "Sr1 Al1 Ge1 H1\n1.0\n2.129091 -3.687695 0.000000\n2.129091 3.687695 -0.000000\n0.000000 0.000000 4.980382\nSr Al Ge H\n1 1 1 1\ndirect\n0.000000 0.000000 0.000413 Sr\n0.666667 0.333332 0.457667 Al\n0.333332 0.666667 0.564515 Ge\n0.666667 0.333332 0.106602 H\n",
"nsites": 4,
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"elements": [
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"H"
],
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"density": 3.9970631555701477,
"density_atomic": 0.05114675936801578,
"volume": 78.20632332185191,
"volume_molar": 11.774237184156576,
"formula_full": "Sr1 Al1 Ge1 H1",
"formula_reduced": "SrAlGeH",
"formula_anonymous": "ABCD",
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"spacegroup": 156
},
{
"id": "jvasp-11412",
"created_at": "2022-09-04T14:37:03.960163Z",
"updated_at": "2022-09-04T14:37:03.960191Z",
"structure_string": "Sr1 Al2 B2 O7\n1.0\n4.737223 0.008137 7.135076\n2.158991 4.216647 7.135076\n0.013281 0.008137 8.564486\nSr Al B O\n1 2 2 7\ndirect\n0.000000 0.000000 0.000000 Sr\n0.430104 0.430106 0.430106 Al\n0.569894 0.569896 0.569896 Al\n0.265450 0.265451 0.265451 B\n0.734548 0.734551 0.734550 B\n0.035439 0.674791 0.486136 O\n0.486134 0.035440 0.674791 O\n0.674789 0.486136 0.035440 O\n0.499999 0.500001 0.500001 O\n0.325208 0.964562 0.513866 O\n0.513864 0.325211 0.964561 O\n0.964559 0.513866 0.325211 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Al-B-O-Sr",
"density": 2.6821589267292096,
"density_atomic": 0.07043148452450816,
"volume": 170.37834827724438,
"volume_molar": 8.550353298182243,
"formula_full": "Sr1 Al2 B2 O7",
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"formula_anonymous": "AB2C2D7",
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},
{
"id": "jvasp-62866",
"created_at": "2022-09-04T14:36:11.799418Z",
"updated_at": "2022-09-04T14:36:11.799434Z",
"structure_string": "Sr1 Al2 B2 O7\n1.0\n8.202026 -2.467470 0.008796\n8.202085 2.467669 0.008821\n7.455476 0.000112 4.216995\nSr Al B O\n1 2 2 7\ndirect\n0.000082 0.000070 0.000031 Sr\n0.569949 0.569957 0.569939 Al\n0.430214 0.430170 0.430141 Al\n0.734677 0.734604 0.734595 B\n0.265509 0.265497 0.265487 B\n0.500035 0.500114 0.500037 O\n0.964631 0.514002 0.325134 O\n0.325168 0.964618 0.513998 O\n0.514017 0.325142 0.964600 O\n0.035550 0.674935 0.486084 O\n0.675029 0.486099 0.035484 O\n0.486174 0.035488 0.674948 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Al-B-O-Sr",
"density": 2.6822490617554275,
"density_atomic": 0.07043385140278706,
"volume": 170.37262283693835,
"volume_molar": 8.550065969786944,
"formula_full": "Sr1 Al2 B2 O7",
"formula_reduced": "SrAl2B2O7",
"formula_anonymous": "AB2C2D7",
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"spacegroup": 155
},
{
"id": "jvasp-62588",
"created_at": "2022-09-04T14:35:55.168110Z",
"updated_at": "2022-09-04T14:35:55.168136Z",
"structure_string": "Sr2 Al4 B4 O14\n1.0\n16.133035 -2.474219 -0.003308\n16.133035 2.474219 -0.003308\n15.754456 -0.000000 4.265410\nSr Al B O\n2 4 4 14\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.714869 0.714869 0.714868 Al\n0.214869 0.214869 0.214869 Al\n0.285131 0.285131 0.285131 Al\n0.785132 0.785132 0.785131 Al\n0.132943 0.132943 0.132943 B\n0.367057 0.367057 0.367057 B\n0.867058 0.867058 0.867056 B\n0.632944 0.632944 0.632943 B\n0.750001 0.750001 0.749999 O\n0.250000 0.250000 0.250000 O\n0.562547 0.109996 0.924996 O\n0.924997 0.562547 0.109996 O\n0.109996 0.924997 0.562546 O\n0.937454 0.575005 0.390003 O\n0.437454 0.890004 0.075004 O\n0.390004 0.937454 0.575004 O\n0.075004 0.437454 0.890004 O\n0.062547 0.424996 0.609996 O\n0.424996 0.609997 0.062546 O\n0.609997 0.062547 0.424996 O\n0.575005 0.390004 0.937453 O\n0.890004 0.075004 0.437453 O\n",
"nsites": 24,
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"elements": [
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"Al",
"B",
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],
"chemical_system": "Al-B-O-Sr",
"density": 2.681977499298783,
"density_atomic": 0.07042672037607123,
"volume": 340.7797476844377,
"volume_molar": 8.5509317029707,
"formula_full": "Sr2 Al4 B4 O14",
"formula_reduced": "SrAl2B2O7",
"formula_anonymous": "AB2C2D7",
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"spacegroup": 167
},
{
"id": "jvasp-90850",
"created_at": "2022-09-04T14:36:01.070804Z",
"updated_at": "2022-09-04T14:36:01.070828Z",
"structure_string": "Sr2 Ag2 Te2 F2\n1.0\n4.340813 -0.000000 0.000000\n0.000000 4.340813 0.000000\n-0.000000 0.000000 9.642645\nSr Ag Te F\n2 2 2 2\ndirect\n0.749999 0.749999 0.863256 Sr\n0.250000 0.250000 0.136744 Sr\n0.250000 0.749999 0.500000 Ag\n0.749999 0.250000 0.500000 Ag\n0.749999 0.749999 0.298975 Te\n0.250000 0.250000 0.701025 Te\n0.250000 0.749999 0.000000 F\n0.749999 0.250000 0.000000 F\n",
"nsites": 8,
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"elements": [
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],
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"density": 6.252832966988925,
"density_atomic": 0.04403030102523309,
"volume": 181.6930571384312,
"volume_molar": 13.677264565029443,
"formula_full": "Sr2 Ag2 Te2 F2",
"formula_reduced": "SrAgTeF",
"formula_anonymous": "ABCD",
"energy_above_hull": 0.0,
"spacegroup": 129
},
{
"id": "jvasp-91757",
"created_at": "2022-09-04T14:35:53.123012Z",
"updated_at": "2022-09-04T14:35:53.123037Z",
"structure_string": "Sr2 Ag2 S2 F2\n1.0\n4.082825 0.000000 0.000000\n-0.000000 4.082825 -0.000000\n0.000000 0.000000 9.076110\nSr Ag S F\n2 2 2 2\ndirect\n0.749999 0.749999 0.843013 Sr\n0.250000 0.250000 0.156987 Sr\n0.250000 0.749999 0.500000 Ag\n0.749999 0.250000 0.500000 Ag\n0.749999 0.749999 0.304283 S\n0.250000 0.250000 0.695717 S\n0.250000 0.749999 0.000000 F\n0.749999 0.250000 0.000000 F\n",
"nsites": 8,
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"elements": [
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],
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"density": 5.412097880845368,
"density_atomic": 0.05287723110877221,
"volume": 151.29385242475033,
"volume_molar": 11.388910942806424,
"formula_full": "Sr2 Ag2 S2 F2",
"formula_reduced": "SrAgSF",
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"energy_above_hull": 0.0,
"spacegroup": 129
},
{
"id": "jvasp-110170",
"created_at": "2022-09-04T14:38:18.429067Z",
"updated_at": "2022-09-04T14:38:18.429075Z",
"structure_string": "Sn1 Te1 Pb1 Se1\n1.0\n4.270351 -0.000274 6.438548\n1.940903 3.803787 6.438548\n-0.000447 -0.000274 7.725982\nSn Te Pb Se\n1 1 1 1\ndirect\n0.495157 0.495159 0.495158 Sn\n0.247010 0.247011 0.247011 Te\n0.006194 0.006194 0.006194 Pb\n0.751635 0.751639 0.751637 Se\n",
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],
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"density": 7.044407394378465,
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"volume": 125.51619849500692,
"volume_molar": 18.896905374925797,
"formula_full": "Sn1 Te1 Pb1 Se1",
"formula_reduced": "SnTePbSe",
"formula_anonymous": "ABCD",
"energy_above_hull": 0.6270259133333334,
"spacegroup": 160
},
{
"id": "jvasp-100545",
"created_at": "2022-09-04T14:36:46.206558Z",
"updated_at": "2022-09-04T14:36:46.206577Z",
"structure_string": "Sn1 Te1 Pb1 Se1\n1.0\n4.479903 0.000000 -0.000000\n0.000000 4.479903 0.000000\n0.000000 -0.000000 6.305529\nSn Te Pb Se\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 Sn\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.000000 Pb\n0.000000 0.000000 0.500000 Se\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.03160830756682923,
"volume": 126.54900903956425,
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"formula_full": "Sn1 Te1 Pb1 Se1",
"formula_reduced": "SnTePbSe",
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"spacegroup": 123
},
{
"id": "jvasp-111004",
"created_at": "2022-09-04T14:38:48.776494Z",
"updated_at": "2022-09-04T14:38:48.776514Z",
"structure_string": "Sn1 Te1 Pb4 S4\n1.0\n4.287780 0.014184 17.171311\n2.123450 3.725080 17.171311\n0.024319 0.014184 17.698542\nSn Te Pb S\n1 1 4 4\ndirect\n0.594411 0.594409 0.594411 Sn\n0.298321 0.298320 0.298321 Te\n0.004546 0.004546 0.004546 Pb\n0.402434 0.402432 0.402433 Pb\n0.800438 0.800435 0.800437 Pb\n0.198373 0.198372 0.198373 Pb\n0.703195 0.703193 0.703194 S\n0.101288 0.101288 0.101288 S\n0.499406 0.499405 0.499406 S\n0.897591 0.897588 0.897590 S\n",
"nsites": 10,
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],
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"density_atomic": 0.03570446613580615,
"volume": 280.0770066681244,
"volume_molar": 16.866631577949036,
"formula_full": "Sn1 Te1 Pb4 S4",
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"formula_anonymous": "ABC4D4",
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"spacegroup": 160
},
{
"id": "jvasp-96526",
"created_at": "2022-09-04T14:36:14.669759Z",
"updated_at": "2022-09-04T14:36:14.669786Z",
"structure_string": "Sn2 Se4 Cl16 O4\n1.0\n6.395350 -0.055065 -0.364717\n-0.085332 6.395018 -0.364717\n0.200539 0.201491 16.287215\nSn Se Cl O\n2 4 16 4\ndirect\n0.197541 0.802460 0.750000 Sn\n0.802459 0.197541 0.250000 Sn\n0.091431 0.227169 0.869136 Se\n0.772831 0.908570 0.630863 Se\n0.908570 0.772832 0.130864 Se\n0.227169 0.091431 0.369136 Se\n0.107794 0.435769 0.258738 Cl\n0.826590 0.706897 0.520087 Cl\n0.641414 0.376679 0.362455 Cl\n0.706896 0.826591 0.020087 Cl\n0.293104 0.173410 0.979912 Cl\n0.810828 0.319542 0.933003 Cl\n0.358586 0.623322 0.637544 Cl\n0.376679 0.641414 0.862455 Cl\n0.173410 0.293104 0.479912 Cl\n0.564232 0.892206 0.241262 Cl\n0.435769 0.107795 0.758738 Cl\n0.892206 0.564232 0.741262 Cl\n0.189173 0.680459 0.066996 Cl\n0.680459 0.189173 0.566996 Cl\n0.319542 0.810828 0.433003 Cl\n0.623321 0.358587 0.137544 Cl\n0.988901 0.018580 0.162365 O\n0.018580 0.988902 0.662365 O\n0.981421 0.011099 0.337635 O\n0.011099 0.981421 0.837635 O\n",
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"elements": [
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],
"chemical_system": "Cl-O-Se-Sn",
"density": 2.9489369584395457,
"density_atomic": 0.03898096809486458,
"volume": 666.9921572169801,
"volume_molar": 15.448925602218091,
"formula_full": "Sn2 Se4 Cl16 O4",
"formula_reduced": "SnSe2(Cl4O)2",
"formula_anonymous": "AB2C2D8",
"energy_above_hull": 0.7822421517948718,
"spacegroup": 15
}
]
}